Computational Investigation on Alcohol Nano Sensors in Combination with Carbon Nanotube; A Monte Carlo and Ab Initio Simulation

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive. Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the next generation of such nano sensors .The Keto-Enol tautomerization is one of the most common investigated subjects of isomerism in this regards, sensors are devices that are able to detect and change the physical properties of such reactions to measurable electrical signal. Some chemicals with the properties to do Keto-Enol tautomerization are substituted to CNTs and the physico chemical properties are simulated. Hyperchem is used as main software to design the CNT Sensor and the main physical properties are calculated after monte carlo simulation. The systems have been optimized at first by UFF method. In all situation the energy minimization have been done by MM and the fully optimized systems have transferred to Guassian98, after final optimization with 6-31G , HF method. The stability, electrical changes and physico chemical properties were calculated and compared to find in which situation Caffeic Acid and SWNT have the most stability state.